Thank you Dario. Sent from my iPhone
> On Oct 6, 2017, at 3:27 AM, dario rocca <roc...@gmail.com> wrote: > > Dear Gautam, > it is not a problem to start from the experimental bulk structure since the > monolayer structure is not that different. > You should visualize your input file with Xcrysden. You would see that you > don't have the correct geometry to start with. > Best, > Dario > >> On Thu, Oct 5, 2017 at 11:24 PM, Gautam Gaddemane <gautam...@gmail.com> >> wrote: >> Thank you so much Vahid. I have a question though..how did you get the >> initial CELL_PARAMETERS ? I obtained the initial cell and atomic parameters >> from bulk. >> >> GAUTAM GADDEMANE >> DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING >> UNIVERSITY OF TEXAS AT DALLAS >> >>> On Thu, Oct 5, 2017 at 4:19 PM, Vahid Askarpour <vh261...@dal.ca> wrote: >>> Hi Gautam, >>> >>> The following relaxation input worked for me: >>> >>> BP >>> 2D >>> &control >>> calculation='vc-relax' >>> restart_mode='from_scratch', >>> prefix='BP' >>> pseudo_dir='./' >>> verbosity='high' >>> tprnfor=.true. >>> tstress=.true. >>> etot_conv_thr=1.0e-06 >>> forc_conv_thr=1.0e-05 >>> / >>> &system >>> ibrav=0, >>> nat= 4, ntyp= 1 >>> ecutwfc = 50, ecutrho=200, >>> occupations = 'fixed' , >>> / >>> &electrons >>> diagonalization='cg' >>> conv_thr = 1.0e-12 >>> mixing_beta = 0.7 >>> electron_maxstep = 500 >>> mixing_mode = 'plain' >>> / >>> &IONS >>> ion_dynamics = 'bfgs' >>> pot_extrapolation='atomic' >>> wfc_extrapolation='atomic' >>> / >>> &CELL >>> cell_dynamics = 'bfgs' >>> wmass=0.002 >>> cell_factor=2.0 >>> cell_dofree='xyz' >>> / >>> ATOMIC_SPECIES >>> P 30.97376 P.pbesol-n-kjpaw_psl.0.1.UPF >>> >>> K_POINTS {automatic} >>> 14 12 1 0 0 0 >>> >>> CELL_PARAMETERS (angstrom) >>> 4.429539231 0.000000000 0.000000000 >>> 0.000000000 3.279402120 0.000000000 >>> 0.000000000 0.000000000 31.941846246 >>> >>> ATOMIC_POSITIONS (crystal) >>> P 0.001152971 0.000000000 0.015264978 >>> P 0.335395312 0.499999800 0.015264292 >>> P 0.501101273 0.499999800 0.081335135 >>> P 0.835350444 0.000000000 0.081335495 >>> >>> Best, >>> >>> Vahid >>> >>> Vahid Askarpour >>> Department of Physics and Atmospheric Science >>> Dalhousie University, >>> Halifax, NS, Canada >>> >>> > On Oct 5, 2017, at 4:45 PM, Gautam Gaddemane <gautam...@gmail.com> wrote: >>> > >>> > Dear All, >>> > >>> > I am trying to calculate the bands tructure for monolayer phosphorene and >>> > I am just a week old in using quantum espresso. >>> > From the bulk unit cell I prepared an input file to relax the structure >>> > but I was not able to get a good lattice constant nor a good band gap. It >>> > would be very helpful if someone would guide me in this procedure. >>> > I have attahced the file I used to relax in this email >>> > >>> > >>> > &CONTROL >>> > calculation='vc-relax', >>> > outdir='./', >>> > prefix='calc', >>> > pseudo_dir='./', >>> > verbosity='high', >>> > / >>> > >>> > &SYSTEM >>> > ibrav=0, >>> > celldm(1)= 8.276999830d0 >>> > nat=4, >>> > ntyp=1, >>> > ecutwfc=60, >>> > ecutrho=360, >>> > input_dft='lda', >>> > occupations='smearing', >>> > smearing='mv', >>> > degauss=0.005d0, >>> > / >>> > >>> > &ELECTRONS >>> > conv_thr=1d-06, >>> > mixing_beta=0.7d0, >>> > / >>> > &IONS >>> > ion_dynamics='bfgs' >>> > / >>> > >>> > &CELL >>> > cell_dynamics='bfgs' >>> > cell_dofree='2Dshape' >>> > / >>> > ATOMIC_SPECIES >>> > P 30.973800d0 P.pw-mt_fhi.UPF >>> > >>> > ATOMIC_POSITIONS {crystal} >>> > >>> > P 0.090000004 0.000000000 0.050195117 >>> > P 0.909999967 0.000000000 0.949804902 >>> > P 0.590000033 0.500000000 0.949804902 >>> > P 0.409999996 0.500000000 0.050195117 >>> > >>> > K_POINTS {automatic} >>> > >>> > 12 12 1 0 0 0 >>> > >>> > CELL_PARAMETERS {alat} >>> > >>> > 1.0000000000000000 0.0000000000000000 0.0000000000000000 >>> > 0.0000000000000000 0.7511415530000000 0.0000000000000000 >>> > 0.0000000000000000 0.0000000000000000 4.68036529200000000 >>> > >>> > >>> > thank you >>> > Gautam >>> > >>> > GAUTAM GADDEMANE >>> > DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING >>> > UNIVERSITY OF TEXAS AT DALLAS >>> > _______________________________________________ >>> > Pw_forum mailing list >>> > Pw_forum@pwscf.org >>> > http://pwscf.org/mailman/listinfo/pw_forum >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
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